N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide

C18H21NO2S3 — CID 27658350

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cccc(C3SCCS3)c2)cc1
InChIInChI=1S/C18H21NO2S3/c1-13(2)14-6-8-17(9-7-14)24(20,21)19-16-5-3-4-15(12-16)18-22-10-11-23-18/h3-9,12-13,18-19H,10-11H2,1-2H3
InChIKeyXGSNAQGOBXJGJS-UHFFFAOYSA-N
MW379.57 g/mol
LogP5.09
Rot. Bonds5

About N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 27658350) has the molecular formula C18H21NO2S3 and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID27658350
Molecular FormulaC18H21NO2S3
Molecular Weight379.57 g/mol
Exact Mass379.07
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cccc(C3SCCS3)c2)cc1
InChIInChI=1S/C18H21NO2S3/c1-13(2)14-6-8-17(9-7-14)24(20,21)19-16-5-3-4-15(12-16)18-22-10-11-23-18/h3-9,12-13,18-19H,10-11H2,1-2H3
InChIKeyXGSNAQGOBXJGJS-UHFFFAOYSA-N
XLogP5.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide (CID 27658350) is N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2cccc(C3SCCS3)c2)cc1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is XGSNAQGOBXJGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S3/c1-13(2)14-6-8-17(9-7-14)24(20,21)19-16-5-3-4-15(12-16)18-22-10-11-23-18/h3-9,12-13,18-19H,10-11H2,1-2H3.
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 379.57 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 27658350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).